methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28N2O4S — CID 27280785

About methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 27280785) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 27280785
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1
• InChI: InChI=1S/C27H28N2O4S/c1-6-33-21-9-7-8-18(14-21)15-22-25(30)29-24(20-12-10-19(11-13-20)16(2)3)23(26(31)32-5)17(4)28-27(29)34-22/h7-16,24H,6H2,1-5H3/b22-15+/t24-/m1/s1
• InChIKey: MRKIMZFECNPNPU-WLGHQHAYSA-N
• XLogP: 3.93
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 27280785) is methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1.

What is the InChIKey of methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MRKIMZFECNPNPU-WLGHQHAYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-6-33-21-9-7-8-18(14-21)15-22-25(30)29-24(20-12-10-19(11-13-20)16(2)3)23(26(31)32-5)17(4)28-27(29)34-22/h7-16,24H,6H2,1-5H3/b22-15+/t24-/m1/s1.

What are the key properties of methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[(3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 27280785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).